Geometry & MOs

Info

ID:	42531
PubChem CID:	8149669
Reduced:	OS2N3C22H24 (1)
Stoich.:	AB2C3D22E24 (1)
Weight, g/mol:	409.128255
ΔH_f, kcal/mol:	45.08
Dipole, Da:	13.68
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.946285
Charge, e:	0

Chem-info

IUPAC name:

2-[(1S)-1-[[(2R)-4-phenylbutan-2-yl]amino]ethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

C[C@H](CCC1=CC=CC=C1)[NH2+][C@@H](C)C2=NC3=C(C(=CS3)C4=CC=CS4)C(=O)N2

DOS

IR

Vibrations